N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 530631
• 分子式: C21H17F3N6O
• 平均质量: 426.3944896
• 单一同位素质量: 426.14159385
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H17F3N6O/c22-21(23,24)18-8-2-1-6-16(18)13-29-14-19(27-28-29)20(31)25-12-15-5-3-7-17(11-15)30-10-4-9-26-30/h1-11,14H,12-13H2,(H,25,31)
• InChIKey: BTNOERYKFZELOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-(pyrazol-1-yl)phenyl]methyl}-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(1H-pyrazol-1-yl)benzyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.692395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8929524
• LogD (pH = 7.4): 3.8929896
• Log P: 3.89301
• 摩尔折射率: 120.4821 cm^3
• 极化性: 40.020176 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.39
• LOG S: -6.77
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6